CaYMg6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1023366 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CaYMg6

MP-ID

mp-1023366

Elements

Sites

Density

2.1694

g/cm³

Volume

210.35

Å³

Cell a

6.7403

Cell b

6.7403

Cell c

4.6301

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.14	6.7403	14.3	(1,0,0)
18.62	4.7661	17.2	(1,1,0)
19.17	4.6301	8.0	(0,0,1)
23.31	3.8164	5.7	(1,0,1)
26.45	3.3702	7.3	(2,0,0)
26.85	3.3210	13.8	(1,1,1)
29.64	3.0144	3.1	(2,1,0)
32.87	2.7248	100.0	(2,0,1)
35.54	2.5262	5.3	(2,1,1)
37.75	2.3831	33.7	(2,2,0)
38.90	2.3150	15.5	(0,0,2)
41.23	2.1895	1.8	(1,0,2)
42.41	2.1315	3.8	(3,1,0)
42.67	2.1189	3.8	(2,2,1)
43.46	2.0824	3.6	(1,1,2)
44.84	2.0214	1.8	(3,0,1)
46.93	1.9362	5.7	(3,1,1)
47.66	1.9082	2.7	(2,0,2)
48.71	1.8694	1.4	(3,2,0)
49.65	1.8360	1.6	(2,1,2)
54.45	1.6851	11.1	(4,0,0)
55.33	1.6605	21.1	(2,2,2)
58.27	1.5835	1.5	(4,0,1)
58.90	1.5681	2.7	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.02370

eV/atom

Energy/atom

-2.31088

eV/atom

Energy above Hull

0.0378

eV/atom

Uncorrected Energy

-2.3109

eV/atom

Volume/atom

26.29

Å³

c/a Ratio

0.6869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0448

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000210

μB/Å³

Elastic Properties

K_VRH

33.841

GPa

G_VRH

18.212

GPa

Young's Modulus E

46.326

GPa

Poisson Ratio ν

0.272

Pugh Ratio K/G

1.858

Vickers Hardness Est.

2.291

GPa

Ductility

Brittle

Anisotropy

2.866

Lame λ

21.700

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.2348

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.810%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1026

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.233

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.848

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.8660

Homogeneous Poisson ν

0.2720

Debye Temperature

322.8

Sound Velocity

3,225.1

m/s

Homogeneity

0.2720

Related Tasks

Related computation task IDs (2)

aaacgglp aaadcfko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023366

Reference Citation

The crystal structure and related material properties of CaYMg6 were obtained from the Materials Project database (MP-ID: mp-1023366, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CaYMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74032000
_cell_length_b   6.74032000
_cell_length_c   4.63006600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYMg6
_chemical_formula_sum   'Ca1 Y1 Mg6'
_cell_volume   210.35275895
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.24421900  0.75578100  0.00000000  1.0
  Mg  Mg5  1  0.75578100  0.24421900  0.00000000  1.0
  Mg  Mg6  1  0.24421900  0.24421900  0.00000000  1.0
  Mg  Mg7  1  0.75578100  0.75578100  0.00000000  1.0

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